metolachlor_CONF87_gas

Title:	metolachlor_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367409
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H22ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
metolachlor_CONF87_gas
Cl	1.316206	2.533611	2.556925
O	-2.775451	0.382791	-2.098934
O	-1.277809	1.630226	1.581960
N	-0.552283	0.098561	0.083685
C	-1.918929	-0.462739	-0.005400
C	0.562925	-0.605406	-0.462219
C	1.148033	-1.640387	0.275906
C	-2.907665	0.466674	-0.705993
C	1.056728	-0.243631	-1.721175
C	-1.943940	-1.848443	-0.634901
C	0.696371	-2.011839	1.665513
C	-0.373185	1.144834	0.943967
C	2.219873	-2.330636	-0.282353
C	2.133358	-0.953696	-2.239221
C	0.464660	0.893513	-2.498604
C	2.707671	-1.996411	-1.531786
C	1.649027	-1.510800	2.751447
C	1.036980	1.728265	1.004470
C	-3.666493	1.218081	-2.779600
H	-2.287821	-0.549509	1.021431
H	-3.917496	0.149987	-0.400866
H	-2.784906	1.497194	-0.355792
H	-1.550057	-1.858908	-1.648862
H	-2.978393	-2.190490	-0.678606
H	-1.387754	-2.575905	-0.047064
H	-0.305205	-1.634828	1.871188
H	0.628143	-3.100966	1.730097
H	2.673827	-3.141903	0.274676
H	2.524162	-0.685309	-3.212760
H	-0.598513	0.748653	-2.676250
H	0.570572	1.844781	-1.973674
H	0.962289	1.001241	-3.461259
H	3.538941	-2.545101	-1.954793
H	1.331445	-1.866415	3.731589
H	1.679199	-0.422369	2.799018
H	2.666498	-1.864324	2.582736
H	1.821509	0.991530	0.859698
H	1.137356	2.475310	0.215078
H	-3.517884	2.276265	-2.530031
H	-4.713130	0.967703	-2.563573
H	-3.498269	1.089447	-3.848054

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.771063
O2	C8	1.401714
O2	C19	1.398203
O3	C12	1.208712
N4	C6	1.427330
N4	C5	1.480106
N4	C12	1.366327
C5	C8	1.527167
C5	H20	1.094528
C5	C10	1.522193
C6	C9	1.399890
C6	C7	1.399416
C7	C11	1.507641
C7	C13	1.391739
C8	H22	1.095300
C8	H21	1.101432
C9	C14	1.389855
C9	C15	1.499345
C10	H25	1.088162
C10	H23	1.087828
C10	H24	1.090412
C11	C17	1.529002
C11	H27	1.093171
C11	H26	1.089768
C12	C18	1.527291
C13	H28	1.083748
C13	C16	1.382294
C14	H29	1.082838
C14	C16	1.384758
C15	H30	1.087603
C15	H31	1.091641
C15	H32	1.089011
C16	H33	1.082130
C17	H36	1.090271
C17	H34	1.089954
C17	H35	1.089888
C18	H38	1.091463
C18	H37	1.085920
C19	H39	1.097325
C19	H41	1.089238
C19	H40	1.097636

Total SCF energy

	Value	Units
Total Energy	-1250.33326663	Eh
Nuclear Repulsion	1708.21899589	Eh
Electronic Energy	-2958.55226252	Eh
One Electron Energy	-5103.91993405	Eh
Two Electron Energy	2145.36767153	Eh
Potential Energy	-2496.40442121	Eh
Kinetic Energy	1246.07115458	Eh
Virial Ratio	2.00342044
Dispersion correction	-0.024304855	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.36922	9.44138	0.07216
y	-13.27482	12.29573	-0.97909
z	-12.96803	11.72421	-1.24382
μ [Debye]			4.02770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.33326663	Eh
Final Single Point Energy	-1250.35757149
Nuclear Repulsion	1708.21899589	Eh
Dispersion correction	-0.024304855	Eh

Report data

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